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On‐surface synthesis and characterization of triply fused porphyrin–graphene ...
On‐surface synthesis offers a versatile approach to prepare novel carbon‐based nanostructures that cannot be obtained by conventional solution chemistry. Graphene nanoribbons... -
Reinvestigating the surface and bulk electronic properties of Cd3As2
This record contains the experimental results of our reinvestigation of the bulk and surface electronic properties of Cd3As2, a well-known material proposed to realize the 3D... -
A data-science approach to predict the heat capacity of nanoporous materials
The heat capacity of a material is a fundamental property that is of significant practical importance. For example, in a carbon capture process, the heat required to regenerate... -
A fourth-generation high-dimensional neural network potential with accurate e...
Machine learning potentials have become an important tool for atomistic simulations in many fields, from chemistry via molecular biology to materials science. Most of the... -
Evidence for carbon clusters present near thermal gate oxides affecting the e...
High power SiC MOSFET technologies are critical for energy saving in, e.g., distribution of electrical power. They suffer, however, from low near-interface mobility, the origin... -
Locating guest molecules inside metal-organic framework pores with a multisca...
Molecular docking has traditionally mostly been employed in the field of protein-ligand binding. In the publication associated with this data, we extend this method, in... -
Quantum electronic transport across ‘bite’ defects in graphene nanoribbons
On-surface synthesis has recently emerged as an effective route towards the atomically precise fabrication of graphene nanoribbons (GNRs) of controlled topologies and widths.... -
Surface reconstructions and premelting of the (100) CaF2 surface
In this work, surface reconstructions on the (100) surface of CaF2 are comprehensively investigated. The configurations were explored by employing the Minima Hopping Method... -
Stable structures of exohedrally decorated C60-fullerenes
A good hydrogen storage material should adsorb hydrogen in high concentrations and with optimal binding energies. Exohedrally metal decorated carbon fullerene structures were... -
On-surface synthesis of oligo(indenoindene)
In this record we provide data to support our recent work on the synthesis of oligo(indenoindene). Fully conjugated ladder polymers (CLP) possess unique optical and electronic... -
Impact of quantum-chemical metrics on the machine learning prediction of elec...
Machine learning (ML) algorithms have undergone an explosive development impacting every aspect of computational chemistry. To obtain reliable predictions, one needs to maintain... -
Fully ab-initio electronic structure of Ca₂RuO₄
The reliable ab-initio description of strongly correlated materials is a long-sought capability in condensed matter physics. The GW+EDMFT method is a promising scheme, which... -
Large magnetic exchange coupling in rhombus-shaped nanographenes with zigzag ...
In this record we provide data to support our recent findings for the magnetic properties of rhombus-shaped nanographenes. Nanographenes with zigzag edges are predicted to... -
Magnetic exchange interactions in monolayer CrI₃ from many-body wavefunction ...
The marked interplay between the crystalline, electronic, and magnetic structure of atomically thin magnets has been regarded as the key feature for designing next-generation... -
On-surface synthesis of polyazulene with 2,6-connectivity
Azulene, the smallest neutral nonalternant aromatic hydrocarbon, serves not only as a prototype for fundamental studies but also as a versatile building block for functional... -
Bias free multiobjective active learning for materials design and discovery
The design rules for materials are clear for applications with a single objective. For most applications, however, there are often multiple, sometimes competing objectives where... -
Metallic carbon nanotube quantum dots with broken symmetries as a platform fo...
In this record we provide data to support our recent findings related to carbon nanotube based quantum dots for tunable terahertz detection. Generating and detecting radiation... -
Discovery of Ĉ₂ rotation anomaly in topological crystalline insulator SrPb
Topological crystalline insulators (TCIs) are insulating electronic states with nontrivial topology protected by crystalline symmetries. Recently, theory has proposed new... -
First principles study of the effect of hydrogen in austenitic stainless stee...
Hydrogen (H) embrittlement in multicomponent austenitic alloys is a serious limitation to their application in many environments. Recent experiments show that the High-Entropy... -
Balancing DFT Interaction Energies in Charged Dimers Precursors to Organic Se...
Accurately describing intermolecular interactions within the framework of Kohn-Sham density functional theory (KS-DFT) has resulted in numerous benchmark databases over the past...